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Nocardimicin G

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c0631ddc-a9c8-4dd9-9a06-3f6e83e89fed
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides
IUPAC Name [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxohexadecan-3-yl] 6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]hexanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H63N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-24-35(29(2)36(48)41-31-21-17-19-26-45(53)39(31)50)55-40(51)32(22-16-18-25-44(52)28-46)42-37(49)33-27-54-38(43-33)30-20-14-15-23-34(30)47/h14-15,20,23,28-29,31-33,35,47,52-53H,3-13,16-19,21-22,24-27H2,1-2H3,(H,41,48)(H,42,49)
InChI Key BFLJQOOARUUJTR-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H63N5O10
Molecular Weight 774.00 g/mol
Exact Mass 773.45749322 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP 7.20
Atomic LogP (AlogP) 5.18
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Nocardimicin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8234 82.34%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4753 47.53%
OATP2B1 inhibitior + 0.5632 56.32%
OATP1B1 inhibitior + 0.8336 83.36%
OATP1B3 inhibitior + 0.9258 92.58%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7811 78.11%
BSEP inhibitior + 0.9370 93.70%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate + 0.8284 82.84%
CYP3A4 substrate + 0.7419 74.19%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.8593 85.93%
CYP3A4 inhibition + 0.5302 53.02%
CYP2C9 inhibition - 0.7333 73.33%
CYP2C19 inhibition - 0.7134 71.34%
CYP2D6 inhibition - 0.8479 84.79%
CYP1A2 inhibition - 0.8137 81.37%
CYP2C8 inhibition + 0.6728 67.28%
CYP inhibitory promiscuity - 0.7208 72.08%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5874 58.74%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.9153 91.53%
Skin irritation - 0.7676 76.76%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6019 60.19%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.7093 70.93%
skin sensitisation - 0.8314 83.14%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.7167 71.67%
Acute Oral Toxicity (c) III 0.6079 60.79%
Estrogen receptor binding + 0.8514 85.14%
Androgen receptor binding + 0.7613 76.13%
Thyroid receptor binding + 0.5156 51.56%
Glucocorticoid receptor binding + 0.6448 64.48%
Aromatase binding + 0.5966 59.66%
PPAR gamma + 0.7310 73.10%
Honey bee toxicity - 0.8048 80.48%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6337 63.37%
Fish aquatic toxicity + 0.9667 96.67%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.92% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.15% 93.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.61% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.81% 90.08%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.66% 91.81%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 95.64% 98.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.32% 82.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.53% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.02% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.17% 90.71%
CHEMBL5028 O14672 ADAM10 91.34% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.32% 99.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.30% 97.64%
CHEMBL3891 P07384 Calpain 1 89.03% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.04% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.03% 100.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 87.96% 92.12%
CHEMBL4072 P07858 Cathepsin B 87.13% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.47% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.04% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.99% 97.14%
CHEMBL226 P30542 Adenosine A1 receptor 84.36% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.00% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 82.54% 90.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.43% 83.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.21% 91.11%
CHEMBL2514 O95665 Neurotensin receptor 2 81.19% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.71% 91.19%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.48% 95.83%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.47% 96.25%
CHEMBL5255 O00206 Toll-like receptor 4 80.02% 92.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 135456191
LOTUS LTS0163782
wikiData Q77372297